Record Information
Version1.0
Creation date2010-04-08 22:12:17 UTC
Update date2018-05-29 01:25:07 UTC
Primary IDFDB016195
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1-(Methylthio)-2-butanone
DescriptionConstituent of coffee concentrate. Flavouring agent. 1-(Methylthio)-2-butanone is found in coffee and coffee products.
CAS Number13678-58-5
Structure
Thumb
Synonyms
SynonymSource
FEMA 3207HMDB
1-(Methylsulphanyl)butan-2-oneGenerator
1-(Methylthio)-2-butanonedb_source
Predicted Properties
PropertyValueSource
Water Solubility8.21 g/LALOGPS
logP1.65ALOGPS
logP1.42ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)18.82ChemAxon
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.3 m³·mol⁻¹ChemAxon
Polarizability13.21 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H10OS
IUPAC name1-(methylsulfanyl)butan-2-one
InChI IdentifierInChI=1S/C5H10OS/c1-3-5(6)4-7-2/h3-4H2,1-2H3
InChI KeyGOAGGJDTOMPTSA-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)CSC
Average Molecular Weight118.197
Monoisotopic Molecular Weight118.045235632
Classification
Description belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Dialkylthioether
  • Sulfenyl compound
  • Thioether
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 50.81%; H 8.53%; O 13.54%; S 27.13%DFC
Melting PointNot Available
Boiling PointBp8 52-53°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd224 1DFC
Refractive Indexn20D 1.4700DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bvj-9000000000-ee9c8e3ba0728de6a447View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0gb9-1900000000-b2c2a180e7cbb109d243View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gi0-9800000000-edacf5f601538ed148aaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9100000000-ec8a2328c4a20bf0b0b9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9100000000-f5a99dca13c45f0241faView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-80fd790a2bd826e9a495View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-60c4f45eced2fdb68a95View in MoNA
ChemSpider ID55561
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61656
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37193
CRC / DFC (Dictionary of Food Compounds) IDKOO62-J:KOQ43-O
EAFUS ID2521
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1035491
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
mushroom
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
garlic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oily
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fishy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference